DF

E0

E+

E-

HOMO

LUMO

SOMO

J_I

J_A

J_HL

∆SL

CAM-B3LYP

−4845.742

−4845.539

−4845.772

−6.923

0.611

−2.246

1.391

1.416

1.985

2.857

LC-ωPBE

−4844.773

−4844.562

−4844.510

−8.243

1.474

−3.489

2.484

2.465

3.500

4.963

MN12SX

−4843.970

−4843.762

−4944.008

−5.620

−1.002

−1.024

0.047

0.011

0.048

0.022

N12SX

−4845.561

−4845.362

−4845.593

−5.390

−0.824

−0.903

0.017

0.041

0.045

0.079

ωB97XD

−4846.358

−4846.152

−4846.388

−7.551

1.142

−2.849

1.950

1.980

2.779

3.991